A DFT analysis for synthesizing vitamin A

Vitamin A deficiency (VAD) is a major nutritional concern in lower-income countries. It is responsible for thousands of deaths in those countries every year. Thus, finding the optimal route for vitamin A synthesis is essential, especially for the countries that are influenced by VAD. Three mechanisms of synthesizing Vitamin A have been evaluated by Density Functional Theory (DFT) calculations. This experiment investigated the BASF C15 + C5 Wittig approach, the Rhône-Poulenc C15 + C5 Julia approach, and the Kuraray C10 + C10 approach. The electronic energy, highest occupied molecular orbital energy, and dipole moments were calculated using the B3LYP functional and the 3-21g basis set. The energy profiles of these synthesis routes were compared to determine the most energetically favorable method. The Julia approach has the lowest energy change, indicating its higher efficiency in terms of energy compared to the Wittig and Kuraray methods. It is shown that other factors such as scalability and raw material availability should also be considered in industrial applications.